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La2Pr7Nd3

Alexandria ALEX

Alex-ID: agm017462602 · Space group: P-31m (#162)

Basic Information

Formula
La2Pr7Nd3
Alex-ID
agm017462602
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
434.96
ų
Cell a
6.4669
Å
Cell b
6.4669
Å
Cell c
12.0095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr7Nd3
La
2.00 · 16.7%
Pr
7.00 · 58.3%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-57.6207
eV
Raw total energy
-57.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
15.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_481_spg162

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2025-02-02 07:24:49

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017462602).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017462602
data_agm017462602
_cell_length_a     6.46691
_cell_length_b     6.46691
_cell_length_c     12.00946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       434.95801
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.66667 0.33333 0.00000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.33278 0.33278 0.25132 1.00000
  Pr2 Pr 0.00000 0.33278 0.74868 1.00000
  Pr3 Pr 0.66722 0.66722 0.74868 1.00000
  Pr4 Pr 0.66722 0.00000 0.25132 1.00000
  Pr5 Pr 0.00000 0.66722 0.25132 1.00000
  Pr6 Pr 0.33278 0.00000 0.74868 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33333 0.66667 0.50000 1.00000
  Nd2 Nd 0.66667 0.33333 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
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